Re: [gmx-users] forcefield.itp file for gromos45a3 and oplsaa

2012-01-06 Thread Thomas Piggot
Hi, In the GROMOS force fields the non-bonded interactions are explicitly given as some atom types have more than one C12 value. The different C12 values are used for interactions with different atom types. This means you need to be very careful when modifying the ffnonbonded.itp for the GROM

Re: [gmx-users] forcefield.itp file for gromos45a3 and oplsaa

2012-01-04 Thread XUEMING TANG
Got it, Thank you, Mark! Best! Xueming On Wed, Jan 4, 2012 at 1:18 AM, Mark Abraham wrote: > On 4/01/2012 4:43 PM, XUEMING TANG wrote: > >> Hello >> >> I am trying to adjust compound LJ parameter in oplsaa (sigma&epsilon) and >> also in Gromos (C6 and C12) forcefield for comparison. The original

Re: [gmx-users] forcefield.itp file for gromos45a3 and oplsaa

2012-01-03 Thread Mark Abraham
On 4/01/2012 4:43 PM, XUEMING TANG wrote: Hello I am trying to adjust compound LJ parameter in oplsaa (sigma&epsilon) and also in Gromos (C6 and C12) forcefield for comparison. The original ffnonbonded.itp file in oplsaa.ff has no pair potential listed. While the original ffnonbonded.itp file

[gmx-users] forcefield.itp file for gromos45a3 and oplsaa

2012-01-03 Thread XUEMING TANG
Hello I am trying to adjust compound LJ parameter in oplsaa (sigma&epsilon) and also in Gromos (C6 and C12) forcefield for comparison. The original ffnonbonded.itp file in oplsaa.ff has no pair potential listed. While the original ffnonbonded.itp file in gromos**.ff listed all the pair potentials.